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	hartrees
Energy at 0K	-552.653540
Energy at 298.15K
HF Energy	-552.094245
Nuclear repulsion energy	221.391906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3134	30.95
2	A'	3096	3096	26.25
3	A'	3071	3071	22.12
4	A'	3066	3066	14.11
5	A'	3061	3061	8.12
6	A'	2748	2748	15.56
7	A'	1600	1600	6.39
8	A'	1590	1590	2.70
9	A'	1581	1581	0.62
10	A'	1576	1576	3.57
11	A'	1492	1492	3.62
12	A'	1439	1439	3.08
13	A'	1404	1404	11.86
14	A'	1329	1329	15.42
15	A'	1163	1163	4.39
16	A'	1064	1064	2.02
17	A'	1026	1026	1.12
18	A'	945	945	1.71
19	A'	864	864	1.19
20	A'	754	754	2.67
21	A'	401	401	0.98
22	A'	330	330	0.92
23	A'	158	158	1.43
24	A"	3150	3150	35.21
25	A"	3134	3134	33.58
26	A"	3112	3112	4.81
27	A"	3089	3089	1.54
28	A"	1594	1594	7.28
29	A"	1394	1394	0.09
30	A"	1375	1375	0.90
31	A"	1297	1297	0.55
32	A"	1145	1145	0.61
33	A"	981	981	2.05
34	A"	833	833	0.01
35	A"	763	763	4.84
36	A"	254	254	0.02
37	A"	193	193	19.43
38	A"	117	117	4.13
39	A"	99	99	2.24

Atom	x (Å)	y (Å)	z (Å)
S1	1.422	-1.845	0.000
C2	-0.216	-1.003	0.000
C3	0.000	0.531	0.000
C4	-1.349	1.296	0.000
C5	-1.137	2.832	0.000
H6	0.954	-3.102	0.000
H7	-0.780	-1.294	0.892
H8	-0.780	-1.294	-0.892
H9	0.581	0.816	-0.887
H10	0.581	0.816	0.887
H11	-1.929	1.002	0.886
H12	-1.929	1.002	-0.886
H13	-2.098	3.360	0.000
H14	-0.572	3.138	0.889
H15	-0.572	3.138	-0.889

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8418	2.7689	4.1883	5.3316	1.3417	2.4385	2.4385	2.9287	2.9287	4.4856	4.4856	6.2834	5.4408	5.4408
C2	1.8418		1.5493	2.5629	3.9446	2.4034	1.0945	1.0945	2.1758	2.1758	2.7823	2.7823	4.7517	4.2510	4.2510
C3	2.7689	1.5493		1.5506	2.5670	3.7565	2.1759	2.1759	1.0983	1.0983	2.1742	2.1742	3.5221	2.8138	2.8138
C4	4.1883	2.5629	1.5506		1.5511	4.9647	2.7978	2.7978	2.1774	2.1774	1.0987	1.0987	2.1958	2.1883	2.1883
C5	5.3316	3.9446	2.5670	1.5511		6.2925	4.2370	4.2370	2.7933	2.7933	2.1818	2.1818	1.0964	1.0969	1.0969
H6	1.3417	2.4034	3.7565	4.9647	6.2925		2.6592	2.6592	4.0353	4.0353	5.0938	5.0938	7.1469	6.4861	6.4861
H7	2.4385	1.0945	2.1759	2.7978	4.2370	2.6592		1.7840	3.0776	2.5114	2.5682	3.1235	4.9188	4.4375	4.7817
H8	2.4385	1.0945	2.1759	2.7978	4.2370	2.6592	1.7840		2.5114	3.0776	3.1235	2.5682	4.9188	4.7817	4.4375
H9	2.9287	2.1758	1.0983	2.1774	2.7933	4.0353	3.0776	2.5114		1.7741	3.0786	2.5168	3.7993	3.1429	2.5927
H10	2.9287	2.1758	1.0983	2.1774	2.7933	4.0353	2.5114	3.0776	1.7741		2.5168	3.0786	3.7993	2.5927	3.1429
H11	4.4856	2.7823	2.1742	1.0987	2.1818	5.0938	2.5682	3.1235	3.0786	2.5168		1.7717	2.5239	2.5301	3.0908
H12	4.4856	2.7823	2.1742	1.0987	2.1818	5.0938	3.1235	2.5682	2.5168	3.0786	1.7717		2.5239	3.0908	2.5301
H13	6.2834	4.7517	3.5221	2.1958	1.0964	7.1469	4.9188	4.9188	3.7993	3.7993	2.5239	2.5239		1.7799	1.7799
H14	5.4408	4.2510	2.8138	2.1883	1.0969	6.4861	4.4375	4.7817	3.1429	2.5927	2.5301	3.0908	1.7799		1.7787
H15	5.4408	4.2510	2.8138	2.1883	1.0969	6.4861	4.7817	4.4375	2.5927	3.1429	3.0908	2.5301	1.7799	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.173	S1	C2	H7	109.661
S1	C2	H8	109.661	C2	S1	H6	96.783
C2	C3	C4	111.541	C2	C3	H9	109.350
C2	C3	H10	109.350	C3	C2	H7	109.579
C3	C2	H8	109.579	C3	C4	C5	111.713
C3	C4	H11	109.117	C3	C4	H12	109.117
C4	C3	H9	109.390	C4	C3	H10	109.390
C4	C5	H13	110.905	C4	C5	H14	110.279
C4	C5	H15	110.279	C5	C4	H11	109.665
C5	C4	H12	109.665	H7	C2	H8	109.175
H9	C3	H10	107.740	H11	C4	H12	107.465
H13	C5	H14	108.482	H13	C5	H15	108.482
H14	C5	H15	108.342

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: MP3=FULL/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H9SH (1-Butanethiol)

using model chemistry: MP3=FULL/3-21G*

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)